2-butoxy-4-chlorohexane

C10H21ClO — CID 165359330

IUPAC2-butoxy-4-chlorohexane
SMILESCCCCOC(C)CC(Cl)CC
InChIInChI=1S/C10H21ClO/c1-4-6-7-12-9(3)8-10(11)5-2/h9-10H,4-8H2,1-3H3
InChIKeyAFRVZEAQINBIBI-UHFFFAOYSA-N
MW192.73 g/mol
LogP3.60
Rot. Bonds7

About 2-butoxy-4-chlorohexane

2-butoxy-4-chlorohexane (PubChem CID 165359330) has the molecular formula C10H21ClO and a molecular weight of 192.73 g/mol. Its IUPAC name is 2-butoxy-4-chlorohexane.

Molecular Properties

Compound Name2-butoxy-4-chlorohexane
PubChem CID165359330
Molecular FormulaC10H21ClO
Molecular Weight192.73 g/mol
Exact Mass192.13
IUPAC Name2-butoxy-4-chlorohexane
SMILESCCCCOC(C)CC(Cl)CC
InChIInChI=1S/C10H21ClO/c1-4-6-7-12-9(3)8-10(11)5-2/h9-10H,4-8H2,1-3H3
InChIKeyAFRVZEAQINBIBI-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.73
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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1-butoxyethanol;1-butoxypropan-1-ol
CID 161420365
1-(1-chloro-2-methylbutoxy)octane
CID 23124320
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-butoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 88651680
1-(1-chloro-2-methylpropoxy)pentane
CID 23124473

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-chlorohexane?
The IUPAC name of 2-butoxy-4-chlorohexane (CID 165359330) is 2-butoxy-4-chlorohexane.
What is the SMILES notation for 2-butoxy-4-chlorohexane?
The canonical SMILES for 2-butoxy-4-chlorohexane is CCCCOC(C)CC(Cl)CC.
What is the InChIKey of 2-butoxy-4-chlorohexane?
The InChIKey is AFRVZEAQINBIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClO/c1-4-6-7-12-9(3)8-10(11)5-2/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-butoxy-4-chlorohexane?
2-butoxy-4-chlorohexane has a molecular weight of 192.73 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-chlorohexane is sourced from PubChem (CID 165359330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).